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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:56:55 UTC
Update Date2022-03-07 02:54:41 UTC
HMDB IDHMDB0035902
Secondary Accession Numbers
  • HMDB35902
Metabolite Identification
Common NameEnokipodin B
DescriptionEnokipodin B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Enokipodin B.
Structure
Data?1563862790
SynonymsNot Available
Chemical FormulaC15H18O3
Average Molecular Weight246.3016
Monoisotopic Molecular Weight246.125594442
IUPAC Name2-methyl-5-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione
Traditional Name2-methyl-5-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione
CAS Registry Number306951-08-6
SMILES
CC1=CC(=O)C(=CC1=O)C1(C)CC(=O)CC1(C)C
InChI Identifier
InChI=1S/C15H18O3/c1-9-5-13(18)11(6-12(9)17)15(4)8-10(16)7-14(15,2)3/h5-6H,7-8H2,1-4H3
InChI KeyZDVNWZXSNSTHPK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Cuparane sesquiterpenoid
  • Sesquiterpenoid
  • Quinone
  • P-benzoquinone
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.62ALOGPS
logP2.68ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)19.71ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.43 m³·mol⁻¹ChemAxon
Polarizability26.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.89731661259
DarkChem[M-H]-157.35731661259
DeepCCS[M+H]+167.04130932474
DeepCCS[M-H]-164.68330932474
DeepCCS[M-2H]-197.56930932474
DeepCCS[M+Na]+173.13430932474
AllCCS[M+H]+155.432859911
AllCCS[M+H-H2O]+151.632859911
AllCCS[M+NH4]+158.832859911
AllCCS[M+Na]+159.832859911
AllCCS[M-H]-163.132859911
AllCCS[M+Na-2H]-163.232859911
AllCCS[M+HCOO]-163.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Enokipodin BCC1=CC(=O)C(=CC1=O)C1(C)CC(=O)CC1(C)C2843.7Standard polar33892256
Enokipodin BCC1=CC(=O)C(=CC1=O)C1(C)CC(=O)CC1(C)C1903.6Standard non polar33892256
Enokipodin BCC1=CC(=O)C(=CC1=O)C1(C)CC(=O)CC1(C)C1986.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Enokipodin B,1TMS,isomer #1CC1=CC(=O)C(C2(C)CC(O[Si](C)(C)C)=CC2(C)C)=CC1=O2214.3Semi standard non polar33892256
Enokipodin B,1TMS,isomer #1CC1=CC(=O)C(C2(C)CC(O[Si](C)(C)C)=CC2(C)C)=CC1=O1932.7Standard non polar33892256
Enokipodin B,1TMS,isomer #2CC1=CC(=O)C(C2(C)C=C(O[Si](C)(C)C)CC2(C)C)=CC1=O2224.1Semi standard non polar33892256
Enokipodin B,1TMS,isomer #2CC1=CC(=O)C(C2(C)C=C(O[Si](C)(C)C)CC2(C)C)=CC1=O1952.3Standard non polar33892256
Enokipodin B,1TBDMS,isomer #1CC1=CC(=O)C(C2(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)=CC1=O2464.4Semi standard non polar33892256
Enokipodin B,1TBDMS,isomer #1CC1=CC(=O)C(C2(C)CC(O[Si](C)(C)C(C)(C)C)=CC2(C)C)=CC1=O2154.5Standard non polar33892256
Enokipodin B,1TBDMS,isomer #2CC1=CC(=O)C(C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)=CC1=O2477.6Semi standard non polar33892256
Enokipodin B,1TBDMS,isomer #2CC1=CC(=O)C(C2(C)C=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)=CC1=O2176.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Enokipodin B GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uea-5980000000-76ad3f5a2872818882582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enokipodin B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 10V, Positive-QTOFsplash10-0002-0190000000-03c723d3339c326768de2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 20V, Positive-QTOFsplash10-002b-5790000000-2e27b9ffd249eb1d30592016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 40V, Positive-QTOFsplash10-0gbc-9600000000-1e6a8475491fa964b8fd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 10V, Negative-QTOFsplash10-0002-0090000000-afc3569565fc0c56a0f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 20V, Negative-QTOFsplash10-0002-0390000000-6374c02e70c21036be492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 40V, Negative-QTOFsplash10-00dr-9710000000-648322b2e66809bab9482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 10V, Negative-QTOFsplash10-0002-0090000000-851e47b490f6973ef9e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 20V, Negative-QTOFsplash10-0002-0190000000-1d52af1db47894ebfe922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 40V, Negative-QTOFsplash10-00tg-9710000000-4f80f481952f2ea0dc5c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 10V, Positive-QTOFsplash10-0002-0490000000-95fae543a44d9c1a031c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 20V, Positive-QTOFsplash10-00ar-8950000000-da29ab354474e856c2ae2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enokipodin B 40V, Positive-QTOFsplash10-05ej-8910000000-7a995af62f70dc066ebc2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014687
KNApSAcK IDC00045888
Chemspider ID9855081
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11680353
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.